USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 188 hydrogens (60 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: B 1 THR H1 : B 1 THR N : B 6 PXZ C :(NH2R) USER MOD NoAdj-H: B 1 THR H2 : B 1 THR N : B 6 PXZ C :(NH2R) USER MOD NoAdj-H: B 2 DVA H2 : B 2 DVA N : B 1 THR C :(H bumps) USER MOD NoAdj-H: B 4 SAR H : B 4 SAR N : B 3 PRO C :(H bumps) USER MOD NoAdj-H: B 5 MVA H : B 5 MVA N : B 4 SAR C :(H bumps) USER MOD NoAdj-H: B 6 PXZ H' : B 6 PXZ C' : B 7 THR N :(H bumps) USER MOD NoAdj-H: B 6 PXZ H : B 6 PXZ C : B 1 THR N :(H bumps) USER MOD NoAdj-H: B 8 DVA H2 : B 8 DVA N : B 7 THR C :(H bumps) USER MOD NoAdj-H: B 10 SAR H : B 10 SAR N : B 9 PRO C :(H bumps) USER MOD NoAdj-H: B 11 MVA H : B 11 MVA N : B 10 SAR C :(H bumps) USER MOD Single : A 1 DG O5' : rot 180:sc= 0 USER MOD Single : A 2 DT C7 :methyl 150:sc=-0.000447 (180deg=-0.000447) USER MOD Single : A 9 DC O3' : rot 180:sc= 0 USER MOD Single : B 1 THR N :NH3+ -170:sc= -2.39! (180deg=-2.52!) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 8.527 3.084 -2.160 1.00 0.00 O ATOM 2 C5' DG A 1 7.222 3.459 -1.785 1.00 0.00 C ATOM 3 C4' DG A 1 6.245 2.301 -2.013 1.00 0.00 C ATOM 4 O4' DG A 1 6.546 1.191 -1.194 1.00 0.00 O ATOM 5 C3' DG A 1 4.823 2.717 -1.627 1.00 0.00 C ATOM 6 O3' DG A 1 4.093 3.083 -2.784 1.00 0.00 O ATOM 7 C2' DG A 1 4.240 1.453 -0.987 1.00 0.00 C ATOM 8 C1' DG A 1 5.363 0.423 -1.136 1.00 0.00 C ATOM 9 N9 DG A 1 5.438 -0.538 -0.015 1.00 0.00 N ATOM 10 C8 DG A 1 5.534 -0.256 1.322 1.00 0.00 C ATOM 11 N7 DG A 1 5.783 -1.289 2.073 1.00 0.00 N ATOM 12 C5 DG A 1 5.838 -2.348 1.173 1.00 0.00 C ATOM 13 C6 DG A 1 6.080 -3.736 1.407 1.00 0.00 C ATOM 14 O6 DG A 1 6.276 -4.307 2.478 1.00 0.00 O ATOM 15 N1 DG A 1 6.077 -4.478 0.232 1.00 0.00 N ATOM 16 C2 DG A 1 5.824 -3.959 -1.022 1.00 0.00 C ATOM 17 N2 DG A 1 5.855 -4.822 -2.041 1.00 0.00 N ATOM 18 N3 DG A 1 5.569 -2.659 -1.243 1.00 0.00 N ATOM 19 C4 DG A 1 5.603 -1.903 -0.109 1.00 0.00 C ATOM 0 H5' DG A 1 6.907 4.328 -2.363 1.00 0.00 H new ATOM 0 H5'' DG A 1 7.209 3.752 -0.735 1.00 0.00 H new ATOM 0 H4' DG A 1 6.329 2.041 -3.068 1.00 0.00 H new ATOM 0 H3' DG A 1 4.789 3.577 -0.959 1.00 0.00 H new ATOM 0 H2' DG A 1 3.982 1.616 0.059 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.330 1.130 -1.493 1.00 0.00 H new ATOM 0 HO5' DG A 1 9.139 3.835 -2.010 1.00 0.00 H new ATOM 0 H1' DG A 1 5.194 -0.192 -2.020 1.00 0.00 H new ATOM 0 H8 DG A 1 5.413 0.741 1.720 1.00 0.00 H new ATOM 0 H1 DG A 1 6.276 -5.476 0.301 1.00 0.00 H new ATOM 0 H21 DG A 1 5.676 -4.496 -2.991 1.00 0.00 H new ATOM 0 H22 DG A 1 6.058 -5.807 -1.869 1.00 0.00 H new ATOM 32 P DT A 2 3.080 4.338 -2.778 1.00 0.00 P ATOM 33 OP1 DT A 2 2.266 4.273 -4.012 1.00 0.00 O ATOM 34 OP2 DT A 2 3.878 5.550 -2.489 1.00 0.00 O ATOM 35 O5' DT A 2 2.119 4.068 -1.513 1.00 0.00 O ATOM 36 C5' DT A 2 0.902 3.358 -1.631 1.00 0.00 C ATOM 37 C4' DT A 2 0.266 3.203 -0.246 1.00 0.00 C ATOM 38 O4' DT A 2 1.131 2.498 0.611 1.00 0.00 O ATOM 39 C3' DT A 2 -0.008 4.533 0.459 1.00 0.00 C ATOM 40 O3' DT A 2 -1.304 4.980 0.096 1.00 0.00 O ATOM 41 C2' DT A 2 0.188 4.192 1.944 1.00 0.00 C ATOM 42 C1' DT A 2 0.761 2.771 1.944 1.00 0.00 C ATOM 43 N1 DT A 2 1.978 2.616 2.788 1.00 0.00 N ATOM 44 C2 DT A 2 1.906 1.857 3.954 1.00 0.00 C ATOM 45 O2 DT A 2 0.848 1.492 4.454 1.00 0.00 O ATOM 46 N3 DT A 2 3.116 1.516 4.544 1.00 0.00 N ATOM 47 C4 DT A 2 4.375 1.878 4.087 1.00 0.00 C ATOM 48 O4 DT A 2 5.376 1.421 4.632 1.00 0.00 O ATOM 49 C5 DT A 2 4.358 2.779 2.946 1.00 0.00 C ATOM 50 C7 DT A 2 5.648 3.339 2.370 1.00 0.00 C ATOM 51 C6 DT A 2 3.188 3.098 2.345 1.00 0.00 C ATOM 0 H5' DT A 2 1.082 2.378 -2.072 1.00 0.00 H new ATOM 0 H5'' DT A 2 0.222 3.888 -2.298 1.00 0.00 H new ATOM 0 H4' DT A 2 -0.675 2.684 -0.429 1.00 0.00 H new ATOM 0 H3' DT A 2 0.643 5.365 0.191 1.00 0.00 H new ATOM 0 H2' DT A 2 0.869 4.894 2.425 1.00 0.00 H new ATOM 0 H2'' DT A 2 -0.755 4.239 2.489 1.00 0.00 H new ATOM 0 H1' DT A 2 0.006 2.097 2.349 1.00 0.00 H new ATOM 0 H3 DT A 2 3.075 0.948 5.390 1.00 0.00 H new ATOM 0 H71 DT A 2 5.522 3.517 1.302 1.00 0.00 H new ATOM 0 H72 DT A 2 5.892 4.277 2.868 1.00 0.00 H new ATOM 0 H73 DT A 2 6.456 2.625 2.526 1.00 0.00 H new ATOM 0 H6 DT A 2 3.205 3.754 1.487 1.00 0.00 H new ATOM 64 P DC A 3 -1.972 6.317 0.705 1.00 0.00 P ATOM 65 OP1 DC A 3 -3.035 6.767 -0.221 1.00 0.00 O ATOM 66 OP2 DC A 3 -0.887 7.248 1.088 1.00 0.00 O ATOM 67 O5' DC A 3 -2.669 5.775 2.055 1.00 0.00 O ATOM 68 C5' DC A 3 -3.923 5.111 2.062 1.00 0.00 C ATOM 69 C4' DC A 3 -3.971 3.840 1.194 1.00 0.00 C ATOM 70 O4' DC A 3 -2.869 2.991 1.435 1.00 0.00 O ATOM 71 C3' DC A 3 -5.193 2.989 1.545 1.00 0.00 C ATOM 72 O3' DC A 3 -6.315 3.388 0.779 1.00 0.00 O ATOM 73 C2' DC A 3 -4.732 1.571 1.200 1.00 0.00 C ATOM 74 C1' DC A 3 -3.214 1.681 1.021 1.00 0.00 C ATOM 75 N1 DC A 3 -2.490 0.701 1.871 1.00 0.00 N ATOM 76 C2 DC A 3 -1.856 -0.412 1.300 1.00 0.00 C ATOM 77 O2 DC A 3 -1.940 -0.665 0.098 1.00 0.00 O ATOM 78 N3 DC A 3 -1.136 -1.234 2.120 1.00 0.00 N ATOM 79 C4 DC A 3 -1.027 -0.980 3.435 1.00 0.00 C ATOM 80 N4 DC A 3 -0.299 -1.793 4.203 1.00 0.00 N ATOM 81 C5 DC A 3 -1.676 0.146 4.036 1.00 0.00 C ATOM 82 C6 DC A 3 -2.381 0.952 3.217 1.00 0.00 C ATOM 0 H5' DC A 3 -4.690 5.803 1.715 1.00 0.00 H new ATOM 0 H5'' DC A 3 -4.175 4.846 3.089 1.00 0.00 H new ATOM 0 H4' DC A 3 -3.985 4.195 0.164 1.00 0.00 H new ATOM 0 H3' DC A 3 -5.513 3.081 2.583 1.00 0.00 H new ATOM 0 H2' DC A 3 -4.986 0.869 1.994 1.00 0.00 H new ATOM 0 H2'' DC A 3 -5.212 1.210 0.290 1.00 0.00 H new ATOM 0 H1' DC A 3 -2.940 1.477 -0.014 1.00 0.00 H new ATOM 0 H41 DC A 3 -0.211 -1.607 5.202 1.00 0.00 H new ATOM 0 H42 DC A 3 0.169 -2.600 3.791 1.00 0.00 H new ATOM 0 H5 DC A 3 -1.604 0.341 5.096 1.00 0.00 H new ATOM 0 H6 DC A 3 -2.874 1.819 3.631 1.00 0.00 H new ATOM 94 P DA A 4 -7.828 3.006 1.203 1.00 0.00 P ATOM 95 OP1 DA A 4 -8.729 3.362 0.084 1.00 0.00 O ATOM 96 OP2 DA A 4 -8.077 3.555 2.554 1.00 0.00 O ATOM 97 O5' DA A 4 -7.760 1.403 1.326 1.00 0.00 O ATOM 98 C5' DA A 4 -8.209 0.547 0.294 1.00 0.00 C ATOM 99 C4' DA A 4 -7.944 -0.917 0.675 1.00 0.00 C ATOM 100 O4' DA A 4 -6.763 -0.984 1.471 1.00 0.00 O ATOM 101 C3' DA A 4 -9.085 -1.546 1.491 1.00 0.00 C ATOM 102 O3' DA A 4 -9.113 -2.935 1.189 1.00 0.00 O ATOM 103 C2' DA A 4 -8.616 -1.227 2.905 1.00 0.00 C ATOM 104 C1' DA A 4 -7.118 -1.464 2.756 1.00 0.00 C ATOM 105 N9 DA A 4 -6.313 -0.905 3.870 1.00 0.00 N ATOM 106 C8 DA A 4 -6.627 0.082 4.773 1.00 0.00 C ATOM 107 N7 DA A 4 -5.788 0.198 5.764 1.00 0.00 N ATOM 108 C5 DA A 4 -4.849 -0.792 5.513 1.00 0.00 C ATOM 109 C6 DA A 4 -3.727 -1.259 6.229 1.00 0.00 C ATOM 110 N6 DA A 4 -3.329 -0.723 7.389 1.00 0.00 N ATOM 111 N1 DA A 4 -3.038 -2.305 5.732 1.00 0.00 N ATOM 112 C2 DA A 4 -3.428 -2.841 4.578 1.00 0.00 C ATOM 113 N3 DA A 4 -4.445 -2.478 3.801 1.00 0.00 N ATOM 114 C4 DA A 4 -5.142 -1.446 4.343 1.00 0.00 C ATOM 0 H5' DA A 4 -7.697 0.787 -0.638 1.00 0.00 H new ATOM 0 H5'' DA A 4 -9.274 0.700 0.121 1.00 0.00 H new ATOM 0 H4' DA A 4 -7.848 -1.469 -0.260 1.00 0.00 H new ATOM 0 H3' DA A 4 -10.100 -1.193 1.309 1.00 0.00 H new ATOM 0 H2' DA A 4 -8.847 -0.203 3.198 1.00 0.00 H new ATOM 0 H2'' DA A 4 -9.068 -1.882 3.650 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.886 -2.527 2.827 1.00 0.00 H new ATOM 0 H8 DA A 4 -7.499 0.711 4.670 1.00 0.00 H new ATOM 0 H61 DA A 4 -2.510 -1.097 7.869 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.844 0.059 7.793 1.00 0.00 H new ATOM 0 H2 DA A 4 -2.844 -3.679 4.227 1.00 0.00 H new ATOM 126 P DC A 5 -9.973 -4.028 2.022 1.00 0.00 P ATOM 127 OP1 DC A 5 -10.315 -5.139 1.107 1.00 0.00 O ATOM 128 OP2 DC A 5 -11.045 -3.329 2.765 1.00 0.00 O ATOM 129 O5' DC A 5 -8.888 -4.574 3.087 1.00 0.00 O ATOM 130 C5' DC A 5 -7.681 -5.162 2.648 1.00 0.00 C ATOM 131 C4' DC A 5 -6.653 -5.352 3.774 1.00 0.00 C ATOM 132 O4' DC A 5 -6.628 -4.225 4.617 1.00 0.00 O ATOM 133 C3' DC A 5 -6.915 -6.614 4.596 1.00 0.00 C ATOM 134 O3' DC A 5 -5.696 -7.112 5.129 1.00 0.00 O ATOM 135 C2' DC A 5 -7.665 -5.972 5.768 1.00 0.00 C ATOM 136 C1' DC A 5 -6.904 -4.643 5.928 1.00 0.00 C ATOM 137 N1 DC A 5 -7.641 -3.527 6.585 1.00 0.00 N ATOM 138 C2 DC A 5 -6.968 -2.699 7.489 1.00 0.00 C ATOM 139 O2 DC A 5 -5.803 -2.917 7.809 1.00 0.00 O ATOM 140 N3 DC A 5 -7.625 -1.620 8.002 1.00 0.00 N ATOM 141 C4 DC A 5 -8.866 -1.308 7.602 1.00 0.00 C ATOM 142 N4 DC A 5 -9.460 -0.235 8.136 1.00 0.00 N ATOM 143 C5 DC A 5 -9.533 -2.075 6.590 1.00 0.00 C ATOM 144 C6 DC A 5 -8.879 -3.164 6.120 1.00 0.00 C ATOM 0 H5' DC A 5 -7.244 -4.539 1.868 1.00 0.00 H new ATOM 0 H5'' DC A 5 -7.899 -6.130 2.198 1.00 0.00 H new ATOM 0 H4' DC A 5 -5.680 -5.469 3.297 1.00 0.00 H new ATOM 0 H3' DC A 5 -7.403 -7.422 4.051 1.00 0.00 H new ATOM 0 H2' DC A 5 -8.720 -5.816 5.544 1.00 0.00 H new ATOM 0 H2'' DC A 5 -7.618 -6.583 6.669 1.00 0.00 H new ATOM 0 H1' DC A 5 -6.048 -4.841 6.573 1.00 0.00 H new ATOM 0 H41 DC A 5 -10.404 0.022 7.847 1.00 0.00 H new ATOM 0 H42 DC A 5 -8.969 0.326 8.832 1.00 0.00 H new ATOM 0 H5 DC A 5 -10.509 -1.798 6.221 1.00 0.00 H new ATOM 0 H6 DC A 5 -9.347 -3.765 5.355 1.00 0.00 H new ATOM 156 P DC A 6 -5.243 -8.669 5.065 1.00 0.00 P ATOM 157 OP1 DC A 6 -4.949 -9.082 6.455 1.00 0.00 O ATOM 158 OP2 DC A 6 -4.179 -8.792 4.048 1.00 0.00 O ATOM 159 O5' DC A 6 -6.528 -9.533 4.586 1.00 0.00 O ATOM 160 C5' DC A 6 -6.442 -10.464 3.508 1.00 0.00 C ATOM 161 C4' DC A 6 -6.473 -9.863 2.081 1.00 0.00 C ATOM 162 O4' DC A 6 -6.526 -8.449 2.040 1.00 0.00 O ATOM 163 C3' DC A 6 -5.243 -10.180 1.227 1.00 0.00 C ATOM 164 O3' DC A 6 -5.228 -11.503 0.724 1.00 0.00 O ATOM 165 C2' DC A 6 -5.423 -9.184 0.082 1.00 0.00 C ATOM 166 C1' DC A 6 -6.202 -8.034 0.720 1.00 0.00 C ATOM 167 N1 DC A 6 -5.375 -6.797 0.753 1.00 0.00 N ATOM 168 C2 DC A 6 -5.839 -5.640 0.122 1.00 0.00 C ATOM 169 O2 DC A 6 -6.824 -5.665 -0.613 1.00 0.00 O ATOM 170 N3 DC A 6 -5.174 -4.466 0.345 1.00 0.00 N ATOM 171 C4 DC A 6 -4.081 -4.425 1.120 1.00 0.00 C ATOM 172 N4 DC A 6 -3.494 -3.250 1.358 1.00 0.00 N ATOM 173 C5 DC A 6 -3.571 -5.608 1.746 1.00 0.00 C ATOM 174 C6 DC A 6 -4.242 -6.759 1.525 1.00 0.00 C ATOM 0 H5' DC A 6 -7.266 -11.171 3.600 1.00 0.00 H new ATOM 0 H5'' DC A 6 -5.519 -11.033 3.620 1.00 0.00 H new ATOM 0 H4' DC A 6 -7.380 -10.329 1.695 1.00 0.00 H new ATOM 0 H3' DC A 6 -4.311 -10.102 1.787 1.00 0.00 H new ATOM 0 H2' DC A 6 -4.463 -8.848 -0.311 1.00 0.00 H new ATOM 0 H2'' DC A 6 -5.971 -9.626 -0.750 1.00 0.00 H new ATOM 0 H1' DC A 6 -7.101 -7.805 0.147 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.662 -3.205 1.946 1.00 0.00 H new ATOM 0 H42 DC A 6 -3.878 -2.397 0.952 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.688 -5.581 2.368 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.877 -7.674 1.968 1.00 0.00 H new ATOM 186 P DG A 7 -3.851 -12.345 0.610 1.00 0.00 P ATOM 187 OP1 DG A 7 -4.130 -13.567 -0.177 1.00 0.00 O ATOM 188 OP2 DG A 7 -3.282 -12.465 1.971 1.00 0.00 O ATOM 189 O5' DG A 7 -2.874 -11.394 -0.259 1.00 0.00 O ATOM 190 C5' DG A 7 -3.108 -11.117 -1.628 1.00 0.00 C ATOM 191 C4' DG A 7 -2.067 -10.110 -2.134 1.00 0.00 C ATOM 192 O4' DG A 7 -1.961 -9.000 -1.256 1.00 0.00 O ATOM 193 C3' DG A 7 -0.670 -10.730 -2.257 1.00 0.00 C ATOM 194 O3' DG A 7 -0.282 -10.770 -3.618 1.00 0.00 O ATOM 195 C2' DG A 7 0.219 -9.765 -1.476 1.00 0.00 C ATOM 196 C1' DG A 7 -0.642 -8.506 -1.351 1.00 0.00 C ATOM 197 N9 DG A 7 -0.308 -7.684 -0.162 1.00 0.00 N ATOM 198 C8 DG A 7 -0.016 -8.129 1.105 1.00 0.00 C ATOM 199 N7 DG A 7 0.072 -7.195 2.001 1.00 0.00 N ATOM 200 C5 DG A 7 -0.163 -6.033 1.285 1.00 0.00 C ATOM 201 C6 DG A 7 -0.212 -4.693 1.758 1.00 0.00 C ATOM 202 O6 DG A 7 -0.042 -4.301 2.907 1.00 0.00 O ATOM 203 N1 DG A 7 -0.493 -3.780 0.750 1.00 0.00 N ATOM 204 C2 DG A 7 -0.685 -4.122 -0.574 1.00 0.00 C ATOM 205 N2 DG A 7 -0.986 -3.103 -1.385 1.00 0.00 N ATOM 206 N3 DG A 7 -0.605 -5.388 -1.038 1.00 0.00 N ATOM 207 C4 DG A 7 -0.365 -6.305 -0.051 1.00 0.00 C ATOM 0 H5' DG A 7 -4.112 -10.715 -1.762 1.00 0.00 H new ATOM 0 H5'' DG A 7 -3.052 -12.037 -2.210 1.00 0.00 H new ATOM 0 H4' DG A 7 -2.415 -9.794 -3.118 1.00 0.00 H new ATOM 0 H3' DG A 7 -0.614 -11.752 -1.882 1.00 0.00 H new ATOM 0 H2' DG A 7 0.486 -10.167 -0.499 1.00 0.00 H new ATOM 0 H2'' DG A 7 1.151 -9.563 -2.003 1.00 0.00 H new ATOM 0 H1' DG A 7 -0.484 -7.840 -2.199 1.00 0.00 H new ATOM 0 H8 DG A 7 0.129 -9.174 1.337 1.00 0.00 H new ATOM 0 H1 DG A 7 -0.562 -2.794 1.004 1.00 0.00 H new ATOM 0 H21 DG A 7 -1.143 -3.271 -2.379 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.058 -2.157 -1.010 1.00 0.00 H new ATOM 219 P DA A 8 0.435 -12.063 -4.264 1.00 0.00 P ATOM 220 OP1 DA A 8 0.872 -11.711 -5.634 1.00 0.00 O ATOM 221 OP2 DA A 8 -0.448 -13.230 -4.052 1.00 0.00 O ATOM 222 O5' DA A 8 1.745 -12.255 -3.346 1.00 0.00 O ATOM 223 C5' DA A 8 2.898 -11.451 -3.505 1.00 0.00 C ATOM 224 C4' DA A 8 3.878 -11.735 -2.365 1.00 0.00 C ATOM 225 O4' DA A 8 3.258 -11.379 -1.137 1.00 0.00 O ATOM 226 C3' DA A 8 4.292 -13.213 -2.277 1.00 0.00 C ATOM 227 O3' DA A 8 5.713 -13.262 -2.188 1.00 0.00 O ATOM 228 C2' DA A 8 3.424 -13.727 -1.131 1.00 0.00 C ATOM 229 C1' DA A 8 3.259 -12.487 -0.255 1.00 0.00 C ATOM 230 N9 DA A 8 2.001 -12.477 0.538 1.00 0.00 N ATOM 231 C8 DA A 8 0.782 -13.052 0.256 1.00 0.00 C ATOM 232 N7 DA A 8 -0.164 -12.748 1.099 1.00 0.00 N ATOM 233 C5 DA A 8 0.460 -11.910 2.011 1.00 0.00 C ATOM 234 C6 DA A 8 -0.005 -11.206 3.143 1.00 0.00 C ATOM 235 N6 DA A 8 -1.283 -11.225 3.539 1.00 0.00 N ATOM 236 N1 DA A 8 0.877 -10.457 3.835 1.00 0.00 N ATOM 237 C2 DA A 8 2.140 -10.396 3.417 1.00 0.00 C ATOM 238 N3 DA A 8 2.693 -10.989 2.361 1.00 0.00 N ATOM 239 C4 DA A 8 1.786 -11.747 1.686 1.00 0.00 C ATOM 0 H5' DA A 8 2.622 -10.397 -3.507 1.00 0.00 H new ATOM 0 H5'' DA A 8 3.370 -11.659 -4.465 1.00 0.00 H new ATOM 0 H4' DA A 8 4.777 -11.150 -2.561 1.00 0.00 H new ATOM 0 H3' DA A 8 4.113 -13.875 -3.124 1.00 0.00 H new ATOM 0 H2' DA A 8 2.464 -14.103 -1.486 1.00 0.00 H new ATOM 0 H2'' DA A 8 3.906 -14.543 -0.592 1.00 0.00 H new ATOM 0 H1' DA A 8 4.070 -12.462 0.473 1.00 0.00 H new ATOM 0 H8 DA A 8 0.623 -13.701 -0.593 1.00 0.00 H new ATOM 0 H61 DA A 8 -1.569 -10.699 4.365 1.00 0.00 H new ATOM 0 H62 DA A 8 -1.971 -11.766 3.015 1.00 0.00 H new ATOM 0 H2 DA A 8 2.802 -9.786 4.013 1.00 0.00 H new ATOM 251 P DC A 9 6.608 -14.283 -1.302 1.00 0.00 P ATOM 252 OP1 DC A 9 6.898 -15.497 -2.097 1.00 0.00 O ATOM 253 OP2 DC A 9 6.060 -14.393 0.067 1.00 0.00 O ATOM 254 O5' DC A 9 7.936 -13.377 -1.199 1.00 0.00 O ATOM 255 C5' DC A 9 8.785 -13.221 -2.323 1.00 0.00 C ATOM 256 C4' DC A 9 9.371 -11.810 -2.344 1.00 0.00 C ATOM 257 O4' DC A 9 8.324 -10.860 -2.274 1.00 0.00 O ATOM 258 C3' DC A 9 10.294 -11.490 -1.174 1.00 0.00 C ATOM 259 O3' DC A 9 11.604 -11.972 -1.383 1.00 0.00 O ATOM 260 C2' DC A 9 10.248 -9.966 -1.204 1.00 0.00 C ATOM 261 C1' DC A 9 8.848 -9.652 -1.755 1.00 0.00 C ATOM 262 N1 DC A 9 7.957 -9.128 -0.682 1.00 0.00 N ATOM 263 C2 DC A 9 7.531 -7.798 -0.744 1.00 0.00 C ATOM 264 O2 DC A 9 7.616 -7.141 -1.780 1.00 0.00 O ATOM 265 N3 DC A 9 7.020 -7.230 0.384 1.00 0.00 N ATOM 266 C4 DC A 9 6.862 -7.941 1.508 1.00 0.00 C ATOM 267 N4 DC A 9 6.486 -7.304 2.620 1.00 0.00 N ATOM 268 C5 DC A 9 7.130 -9.351 1.540 1.00 0.00 C ATOM 269 C6 DC A 9 7.677 -9.893 0.426 1.00 0.00 C ATOM 0 H5' DC A 9 8.225 -13.405 -3.240 1.00 0.00 H new ATOM 0 H5'' DC A 9 9.588 -13.957 -2.287 1.00 0.00 H new ATOM 0 H4' DC A 9 9.947 -11.763 -3.268 1.00 0.00 H new ATOM 0 H3' DC A 9 9.998 -11.943 -0.228 1.00 0.00 H new ATOM 0 H2' DC A 9 10.391 -9.542 -0.210 1.00 0.00 H new ATOM 0 H2'' DC A 9 11.030 -9.555 -1.842 1.00 0.00 H new ATOM 0 HO3' DC A 9 12.163 -11.745 -0.611 1.00 0.00 H new ATOM 0 H1' DC A 9 8.910 -8.886 -2.528 1.00 0.00 H new ATOM 0 H41 DC A 9 6.359 -7.825 3.488 1.00 0.00 H new ATOM 0 H42 DC A 9 6.326 -6.297 2.601 1.00 0.00 H new ATOM 0 H5 DC A 9 6.906 -9.950 2.410 1.00 0.00 H new ATOM 0 H6 DC A 9 7.898 -10.950 0.407 1.00 0.00 H new TER 282 DC A 9 ATOM 283 N THR B 1 3.475 -2.307 -2.838 1.00 0.00 N ATOM 284 CA THR B 1 3.602 -1.981 -4.258 1.00 0.00 C ATOM 285 C THR B 1 3.882 -3.223 -5.100 1.00 0.00 C ATOM 286 O THR B 1 4.314 -4.249 -4.583 1.00 0.00 O ATOM 287 CB THR B 1 4.753 -0.986 -4.475 1.00 0.00 C ATOM 288 OG1 THR B 1 5.927 -1.546 -3.890 1.00 0.00 O ATOM 289 CG2 THR B 1 4.415 0.384 -3.876 1.00 0.00 C ATOM 0 H3 THR B 1 3.120 -1.477 -2.322 1.00 0.00 H new ATOM 0 HA THR B 1 2.653 -1.544 -4.570 1.00 0.00 H new ATOM 0 HB THR B 1 4.918 -0.821 -5.540 1.00 0.00 H new ATOM 0 HG21 THR B 1 5.246 1.069 -4.043 1.00 0.00 H new ATOM 0 HG22 THR B 1 3.518 0.778 -4.353 1.00 0.00 H new ATOM 0 HG23 THR B 1 4.241 0.280 -2.805 1.00 0.00 H new HETATM 296 N DVA B 2 3.691 -3.081 -6.416 1.00 0.00 N HETATM 297 CA DVA B 2 4.315 -3.900 -7.446 1.00 0.00 C HETATM 298 CB DVA B 2 4.067 -3.248 -8.822 1.00 0.00 C HETATM 299 CG1 DVA B 2 4.740 -4.036 -9.953 1.00 0.00 C HETATM 300 CG2 DVA B 2 4.610 -1.810 -8.863 1.00 0.00 C HETATM 301 C DVA B 2 3.788 -5.342 -7.395 1.00 0.00 C HETATM 302 O DVA B 2 2.615 -5.552 -7.704 1.00 0.00 O HETATM 0 HG23 DVA B 2 4.112 -1.211 -8.100 1.00 0.00 H new HETATM 0 HG22 DVA B 2 5.683 -1.821 -8.672 1.00 0.00 H new HETATM 0 HG21 DVA B 2 4.420 -1.377 -9.845 1.00 0.00 H new HETATM 0 HG13 DVA B 2 5.816 -4.073 -9.780 1.00 0.00 H new HETATM 0 HG12 DVA B 2 4.341 -5.050 -9.977 1.00 0.00 H new HETATM 0 HG11 DVA B 2 4.542 -3.545 -10.906 1.00 0.00 H new HETATM 0 HB DVA B 2 2.987 -3.247 -8.967 1.00 0.00 H new HETATM 0 HA DVA B 2 5.390 -3.953 -7.271 1.00 0.00 H new HETATM 0 H DVA B 2 3.193 -2.229 -6.674 1.00 0.00 H new ATOM 312 N PRO B 3 4.612 -6.343 -7.025 1.00 0.00 N ATOM 313 CA PRO B 3 5.984 -6.238 -6.536 1.00 0.00 C ATOM 314 C PRO B 3 6.973 -5.963 -7.677 1.00 0.00 C ATOM 315 O PRO B 3 6.675 -6.295 -8.823 1.00 0.00 O ATOM 316 CB PRO B 3 6.277 -7.594 -5.884 1.00 0.00 C ATOM 317 CG PRO B 3 5.432 -8.559 -6.711 1.00 0.00 C ATOM 318 CD PRO B 3 4.182 -7.730 -6.993 1.00 0.00 C ATOM 0 HA PRO B 3 6.095 -5.408 -5.839 1.00 0.00 H new ATOM 0 HB2 PRO B 3 7.337 -7.844 -5.930 1.00 0.00 H new ATOM 0 HB3 PRO B 3 5.992 -7.607 -4.832 1.00 0.00 H new ATOM 0 HG2 PRO B 3 5.937 -8.859 -7.629 1.00 0.00 H new ATOM 0 HG3 PRO B 3 5.200 -9.471 -6.162 1.00 0.00 H new ATOM 0 HD2 PRO B 3 3.730 -8.019 -7.942 1.00 0.00 H new ATOM 0 HD3 PRO B 3 3.429 -7.886 -6.220 1.00 0.00 H new HETATM 326 N SAR B 4 8.146 -5.365 -7.392 1.00 0.00 N HETATM 327 CA SAR B 4 8.592 -5.029 -6.036 1.00 0.00 C HETATM 328 C SAR B 4 8.203 -3.597 -5.638 1.00 0.00 C HETATM 329 O SAR B 4 7.659 -2.875 -6.472 1.00 0.00 O HETATM 330 CN SAR B 4 9.069 -5.029 -8.472 1.00 0.00 C HETATM 0 HN3 SAR B 4 9.253 -3.955 -8.472 1.00 0.00 H new HETATM 0 HN2 SAR B 4 10.010 -5.558 -8.324 1.00 0.00 H new HETATM 0 HN1 SAR B 4 8.634 -5.323 -9.427 1.00 0.00 H new HETATM 0 HA3 SAR B 4 8.157 -5.733 -5.327 1.00 0.00 H new HETATM 0 HA2 SAR B 4 9.674 -5.141 -5.973 1.00 0.00 H new HETATM 336 N MVA B 5 8.513 -3.181 -4.390 1.00 0.00 N HETATM 337 CN MVA B 5 9.177 -4.081 -3.442 1.00 0.00 C HETATM 338 CA MVA B 5 8.366 -1.788 -3.932 1.00 0.00 C HETATM 339 CB MVA B 5 9.692 -1.020 -4.146 1.00 0.00 C HETATM 340 CG1 MVA B 5 10.161 -0.911 -5.605 1.00 0.00 C HETATM 341 CG2 MVA B 5 9.658 0.366 -3.490 1.00 0.00 C HETATM 342 C MVA B 5 7.095 -1.085 -4.443 1.00 0.00 C HETATM 343 O MVA B 5 7.184 -0.185 -5.278 1.00 0.00 O HETATM 0 HG23 MVA B 5 8.848 0.954 -3.923 1.00 0.00 H new HETATM 0 HG22 MVA B 5 9.495 0.257 -2.418 1.00 0.00 H new HETATM 0 HG21 MVA B 5 10.607 0.874 -3.663 1.00 0.00 H new HETATM 0 HG13 MVA B 5 10.314 -1.910 -6.014 1.00 0.00 H new HETATM 0 HG12 MVA B 5 9.405 -0.390 -6.192 1.00 0.00 H new HETATM 0 HG11 MVA B 5 11.098 -0.355 -5.645 1.00 0.00 H new HETATM 0 HN3 MVA B 5 10.182 -3.714 -3.235 1.00 0.00 H new HETATM 0 HN2 MVA B 5 8.606 -4.118 -2.514 1.00 0.00 H new HETATM 0 HN1 MVA B 5 9.237 -5.081 -3.871 1.00 0.00 H new HETATM 0 HB MVA B 5 10.437 -1.641 -3.648 1.00 0.00 H new HETATM 0 HA MVA B 5 8.185 -1.799 -2.857 1.00 0.00 H new HETATM 355 C1 PXZ B 6 2.606 -2.005 -0.636 1.00 0.00 C HETATM 356 C PXZ B 6 2.544 -1.777 -2.030 1.00 0.00 C HETATM 357 O PXZ B 6 1.659 -1.048 -2.478 1.00 0.00 O HETATM 358 C2 PXZ B 6 2.423 -0.940 0.280 1.00 0.00 C HETATM 359 N2 PXZ B 6 1.996 0.267 -0.123 1.00 0.00 N HETATM 360 C3 PXZ B 6 2.707 -1.125 1.643 1.00 0.00 C HETATM 361 O3 PXZ B 6 2.603 -0.020 2.546 1.00 0.00 O HETATM 362 C4 PXZ B 6 3.082 -2.387 2.129 1.00 0.00 C HETATM 363 O5 PXZ B 6 3.280 -4.731 1.751 1.00 0.00 O HETATM 364 C6 PXZ B 6 3.462 -7.083 1.431 1.00 0.00 C HETATM 365 C7 PXZ B 6 3.555 -8.177 0.553 1.00 0.00 C HETATM 366 C8 PXZ B 6 3.395 -7.989 -0.829 1.00 0.00 C HETATM 367 C9 PXZ B 6 3.044 -6.725 -1.340 1.00 0.00 C HETATM 368 C' PXZ B 6 2.733 -6.611 -2.711 1.00 0.00 C HETATM 369 O' PXZ B 6 3.404 -7.263 -3.511 1.00 0.00 O HETATM 370 N10 PXZ B 6 2.840 -4.369 -0.942 1.00 0.00 N HETATM 371 C11 PXZ B 6 2.856 -3.299 -0.127 1.00 0.00 C HETATM 372 C12 PXZ B 6 3.083 -3.492 1.255 1.00 0.00 C HETATM 373 C13 PXZ B 6 3.258 -5.791 0.914 1.00 0.00 C HETATM 374 C14 PXZ B 6 3.032 -5.612 -0.470 1.00 0.00 C HETATM 375 C15 PXZ B 6 3.464 -2.547 3.591 1.00 0.00 C HETATM 376 C16 PXZ B 6 3.577 -7.298 2.930 1.00 0.00 C HETATM 0 HN22 PXZ B 6 1.872 1.017 0.557 1.00 0.00 H new HETATM 0 HN21 PXZ B 6 1.795 0.434 -1.109 1.00 0.00 H new HETATM 0 H163 PXZ B 6 2.786 -7.969 3.263 1.00 0.00 H new HETATM 0 H162 PXZ B 6 4.547 -7.738 3.161 1.00 0.00 H new HETATM 0 H161 PXZ B 6 3.481 -6.341 3.443 1.00 0.00 H new HETATM 0 H153 PXZ B 6 4.320 -1.910 3.815 1.00 0.00 H new HETATM 0 H152 PXZ B 6 2.622 -2.259 4.221 1.00 0.00 H new HETATM 0 H151 PXZ B 6 3.724 -3.587 3.787 1.00 0.00 H new HETATM 0 H8 PXZ B 6 3.543 -8.827 -1.510 1.00 0.00 H new HETATM 0 H7 PXZ B 6 3.752 -9.174 0.946 1.00 0.00 H new ATOM 387 N THR B 7 1.703 -5.854 -3.121 1.00 0.00 N ATOM 388 CA THR B 7 1.345 -5.700 -4.531 1.00 0.00 C ATOM 389 C THR B 7 0.833 -4.291 -4.817 1.00 0.00 C ATOM 390 O THR B 7 0.534 -3.537 -3.896 1.00 0.00 O ATOM 391 CB THR B 7 0.260 -6.704 -4.961 1.00 0.00 C ATOM 392 OG1 THR B 7 -0.931 -6.439 -4.224 1.00 0.00 O ATOM 393 CG2 THR B 7 0.669 -8.167 -4.782 1.00 0.00 C ATOM 0 HA THR B 7 2.255 -5.890 -5.100 1.00 0.00 H new ATOM 0 HB THR B 7 0.100 -6.565 -6.030 1.00 0.00 H new ATOM 0 HG21 THR B 7 -0.146 -8.815 -5.106 1.00 0.00 H new ATOM 0 HG22 THR B 7 1.556 -8.373 -5.381 1.00 0.00 H new ATOM 0 HG23 THR B 7 0.888 -8.358 -3.731 1.00 0.00 H new HETATM 400 N DVA B 8 0.679 -3.979 -6.109 1.00 0.00 N HETATM 401 CA DVA B 8 -0.193 -2.928 -6.616 1.00 0.00 C HETATM 402 CB DVA B 8 -0.347 -3.086 -8.142 1.00 0.00 C HETATM 403 CG1 DVA B 8 -1.315 -2.041 -8.713 1.00 0.00 C HETATM 404 CG2 DVA B 8 -0.881 -4.478 -8.516 1.00 0.00 C HETATM 405 C DVA B 8 0.348 -1.540 -6.244 1.00 0.00 C HETATM 406 O DVA B 8 1.391 -1.152 -6.771 1.00 0.00 O HETATM 0 HG23 DVA B 8 -0.189 -5.241 -8.160 1.00 0.00 H new HETATM 0 HG22 DVA B 8 -1.857 -4.629 -8.055 1.00 0.00 H new HETATM 0 HG21 DVA B 8 -0.976 -4.552 -9.599 1.00 0.00 H new HETATM 0 HG13 DVA B 8 -2.295 -2.161 -8.251 1.00 0.00 H new HETATM 0 HG12 DVA B 8 -0.936 -1.041 -8.504 1.00 0.00 H new HETATM 0 HG11 DVA B 8 -1.403 -2.177 -9.791 1.00 0.00 H new HETATM 0 HB DVA B 8 0.648 -2.948 -8.566 1.00 0.00 H new HETATM 0 HA DVA B 8 -1.176 -3.020 -6.155 1.00 0.00 H new HETATM 0 H DVA B 8 1.076 -4.666 -6.750 1.00 0.00 H new ATOM 416 N PRO B 9 -0.331 -0.775 -5.366 1.00 0.00 N ATOM 417 CA PRO B 9 -1.522 -1.145 -4.606 1.00 0.00 C ATOM 418 C PRO B 9 -2.791 -1.062 -5.467 1.00 0.00 C ATOM 419 O PRO B 9 -2.815 -0.272 -6.411 1.00 0.00 O ATOM 420 CB PRO B 9 -1.579 -0.134 -3.458 1.00 0.00 C ATOM 421 CG PRO B 9 -0.982 1.126 -4.081 1.00 0.00 C ATOM 422 CD PRO B 9 0.100 0.566 -5.005 1.00 0.00 C ATOM 0 HA PRO B 9 -1.471 -2.175 -4.254 1.00 0.00 H new ATOM 0 HB2 PRO B 9 -2.601 0.030 -3.115 1.00 0.00 H new ATOM 0 HB3 PRO B 9 -1.003 -0.470 -2.595 1.00 0.00 H new ATOM 0 HG2 PRO B 9 -1.729 1.698 -4.632 1.00 0.00 H new ATOM 0 HG3 PRO B 9 -0.564 1.792 -3.326 1.00 0.00 H new ATOM 0 HD2 PRO B 9 0.216 1.190 -5.891 1.00 0.00 H new ATOM 0 HD3 PRO B 9 1.067 0.542 -4.503 1.00 0.00 H new HETATM 430 N SAR B 10 -3.851 -1.844 -5.174 1.00 0.00 N HETATM 431 CA SAR B 10 -3.910 -2.819 -4.078 1.00 0.00 C HETATM 432 C SAR B 10 -3.579 -4.240 -4.569 1.00 0.00 C HETATM 433 O SAR B 10 -3.377 -4.426 -5.768 1.00 0.00 O HETATM 434 CN SAR B 10 -5.046 -1.761 -6.010 1.00 0.00 C HETATM 0 HN3 SAR B 10 -5.235 -2.730 -6.472 1.00 0.00 H new HETATM 0 HN2 SAR B 10 -5.901 -1.479 -5.396 1.00 0.00 H new HETATM 0 HN1 SAR B 10 -4.895 -1.012 -6.787 1.00 0.00 H new HETATM 0 HA3 SAR B 10 -3.209 -2.531 -3.295 1.00 0.00 H new HETATM 0 HA2 SAR B 10 -4.905 -2.809 -3.634 1.00 0.00 H new HETATM 440 N MVA B 11 -3.553 -5.245 -3.668 1.00 0.00 N HETATM 441 CN MVA B 11 -3.818 -5.007 -2.253 1.00 0.00 C HETATM 442 CA MVA B 11 -3.364 -6.648 -4.066 1.00 0.00 C HETATM 443 CB MVA B 11 -4.629 -7.195 -4.769 1.00 0.00 C HETATM 444 CG1 MVA B 11 -4.594 -8.729 -4.862 1.00 0.00 C HETATM 445 CG2 MVA B 11 -5.913 -6.814 -4.016 1.00 0.00 C HETATM 446 C MVA B 11 -2.077 -6.809 -4.885 1.00 0.00 C HETATM 447 O MVA B 11 -2.147 -7.220 -6.044 1.00 0.00 O HETATM 0 HG23 MVA B 11 -5.879 -7.225 -3.007 1.00 0.00 H new HETATM 0 HG22 MVA B 11 -5.995 -5.728 -3.963 1.00 0.00 H new HETATM 0 HG21 MVA B 11 -6.777 -7.218 -4.543 1.00 0.00 H new HETATM 0 HG13 MVA B 11 -3.718 -9.039 -5.432 1.00 0.00 H new HETATM 0 HG12 MVA B 11 -4.543 -9.153 -3.859 1.00 0.00 H new HETATM 0 HG11 MVA B 11 -5.496 -9.084 -5.361 1.00 0.00 H new HETATM 0 HN3 MVA B 11 -4.730 -5.528 -1.961 1.00 0.00 H new HETATM 0 HN2 MVA B 11 -2.983 -5.378 -1.659 1.00 0.00 H new HETATM 0 HN1 MVA B 11 -3.939 -3.938 -2.080 1.00 0.00 H new HETATM 0 HB MVA B 11 -4.634 -6.749 -5.764 1.00 0.00 H new HETATM 0 HA MVA B 11 -3.231 -7.263 -3.176 1.00 0.00 H new TER 459 MVA B 11